iterations/neb0_image06_iter53.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.470103374713 0.220679097644 0.482375980522} O1 1 1
14 {} {0.331515873148 0.227208288196 0.57121234372} Si1 2 1
14 {} {0.594263009324 0.319992675062 0.442507026491} Si2 3 1
8 {} {0.538082216486 0.468011214489 0.405079106826} O2 4 1
8 {} {0.33292077955 0.359291977901 0.670537045928} O3 5 1
14 {} {0.294635678836 0.517481247943 0.683699730498} Si3 6 1
14 {} {0.49833257519 0.619783031801 0.451680103934} Si4 7 1
1 {} {0.329616908923 0.111157440346 0.662353818308} H1 8 1
1 {} {0.213586854006 0.233577378694 0.479686279615} H2 9 1
1 {} {0.658661020368 0.25978274084 0.324040766755} H3 10 1
1 {} {0.691413838459 0.334522076374 0.554546654201} H4 11 1
1 {} {0.144946125078 0.537052595172 0.681821882059} H5 12 1
1 {} {0.348123825305 0.571354789254 0.813446256835} H6 13 1
1 {} {0.36652761862 0.786600397705 0.424040178304} H7 14 1
1 {} {0.504846058868 0.683081231759 0.314260972428} H8 15 1
1 {} {0.598651247533 0.688495177833 0.537273947571} H10 16 1
8 {} {0.365913150001 0.593019665685 0.555666483293} O 17 1
1 {} {0.327945968347 0.741426927801 0.476829403296} H14 18 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 0 0
7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end